C-H⋯O contacts in the crystal structure of 1,3-di-thiane 1,1,3,3-tetra-oxide.

The crystal structure of 1,3-di-thiane 1,1,3,3-tetra-oxide, CHOS, has been determined to examine the inter-molecular C-H⋯O hydrogen bonds in a small mol-ecule with highly polarized hydrogen atoms. The crystals are monoclinic, space group n, with = 4.9472 (5), = 9.

Comparison of the C-H⋯O bonding in two crystalline phases of 1,4-di-thiane 1,1,4,4-tetra-oxide.

The crystal structures of two crystalline phases of 1,4-di-thiane 1,1,4,4-tetra-oxide, CHOS, have been determined in order to examine the nature of possible inter-molecular hydrogen bonds. Phase 1 is monoclinic, space group 2/, with unit-cell dimensions of = 9.073 (8), = 7.

Troublesome Crystal Structures: Prevention, Detection, and Resolution.

A large number of incorrect crystal structures is being published today. These structures are proving to be a particular problem to those of us who are interested in comparing structural moieties found in the databases in order to develop structure-property relationships. Problems can reside in the input data, e.